(E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid

C16H25O6PS — CID 19705908

IUPAC(E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid
SMILESC/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)O)CCc1ccc(C)cc1
InChIInChI=1S/C16H25O6PS/c1-13(7-10-15-11-8-14(2)9-12-15)5-3-4-6-16(23(17,18)19)24(20,21)22/h5,8-9,11-12,16H,3-4,6-7,10H2,1-2H3,(H2,17,18,19)(H,20,21,22)/b13-5+
InChIKeyVXOHLDYLPUJNEP-WLRTZDKTSA-N
MW376.41 g/mol
LogP3.44
Rot. Bonds9

About (E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid

(E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid (PubChem CID 19705908) has the molecular formula C16H25O6PS and a molecular weight of 376.41 g/mol. Its IUPAC name is (E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid
PubChem CID19705908
Molecular FormulaC16H25O6PS
Molecular Weight376.41 g/mol
Exact Mass376.11
IUPAC Name(E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid
SMILESC/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)O)CCc1ccc(C)cc1
InChIInChI=1S/C16H25O6PS/c1-13(7-10-15-11-8-14(2)9-12-15)5-3-4-6-16(23(17,18)19)24(20,21)22/h5,8-9,11-12,16H,3-4,6-7,10H2,1-2H3,(H2,17,18,19)(H,20,21,22)/b13-5+
InChIKeyVXOHLDYLPUJNEP-WLRTZDKTSA-N
XLogP3.44
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid
CID 54110486
tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid
CID 174330246
6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid
CID 54273551
(E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid
CID 150915824
(5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid
CID 100914126
(E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid
CID 19705773
tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate)
CID 139646050
tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007679
1-amino-3-(4-methylphenyl)propane-1-sulfonic acid
CID 175464226
(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid
CID 19705801
1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid
CID 141465682
(3-methyl-6-phenylhex-3-enyl)benzene
CID 175487597

Frequently Asked Questions

What is the IUPAC name of (E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid?
The IUPAC name of (E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid (CID 19705908) is (E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid.
What is the SMILES notation for (E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid?
The canonical SMILES for (E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid is C/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)O)CCc1ccc(C)cc1.
What is the InChIKey of (E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid?
The InChIKey is VXOHLDYLPUJNEP-WLRTZDKTSA-N. The full InChI is InChI=1S/C16H25O6PS/c1-13(7-10-15-11-8-14(2)9-12-15)5-3-4-6-16(23(17,18)19)24(20,21)22/h5,8-9,11-12,16H,3-4,6-7,10H2,1-2H3,(H2,17,18,19)(H,20,21,22)/b13-5+.
What are the key properties of (E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid?
(E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid has a molecular weight of 376.41 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid is sourced from PubChem (CID 19705908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).